Gaussian 09 GINC-KIMIK2030 CBGUSER 000229195 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2217999999998 0 1 AuxInfo=1/0/N:14,15,12,13,10,9,19,20,17,18,11,21,16,6,7,8,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:40SO1O1O1O1N2NNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s6s9;s10;s11;s12;s13;s1;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22751.inp" -scrdir="/scratch/" chk=000229195.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 5 6 6 7 8 9 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 2 3 7 16 8 8 7 11 36 21 10 11 22 23 12 24 25 13 14 26 27 15 28 29 30 31 32 33 34 35 17 18 19 37 20 38 21 39 21 40 1.4373 1.448 1.7374 1.7413 1.2188 1.219 1.3738 1.3035 1.0314 1.4914 1.5357 1.5124 1.1125 1.1086 1.5344 1.1084 1.1083 1.5104 1.5269 1.1078 1.1074 1.5264 1.1099 1.1106 1.0963 1.096 1.0961 1.0978 1.0963 1.0967 1.3977 1.3964 1.3978 1.0989 1.3997 1.0981 1.401 1.0956 1.3996 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 7 7 1 1 6 4 4 5 10 10 10 11 11 22 9 9 9 12 12 24 6 6 9 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 30 30 31 13 13 13 33 33 34 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 16 7 16 16 11 6 36 36 5 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 13 13 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 119.6113 110.7796 109.7191 102.3303 109.3531 103.7272 122.8042 111.7366 121.1399 120.6543 125.1746 117.427 117.3982 112.3789 108.9643 110.5079 109.7222 109.7511 105.2674 113.0137 109.6251 108.8564 109.7752 109.6094 105.6961 115.9037 126.797 117.2911 111.5459 109.7675 110.0078 109.587 109.678 106.1069 111.0346 110.5772 110.1855 110.5609 109.7179 104.5784 111.6856 111.1961 111.7573 107.3076 107.3317 107.3161 111.4251 112.3247 111.1641 106.8567 107.3347 107.4686 119.1754 119.8584 120.9659 119.8886 120.3323 119.7788 119.8041 120.5078 119.6874 118.7189 121.0638 120.2173 118.7789 120.9731 120.248 119.0718 119.0847 121.8434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 3 3 16 16 2 2 3 3 7 7 11 11 7 7 4 4 5 5 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 6 6 6 9 9 9 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 1 1 18 18 1 1 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 16 16 16 16 16 16 7 7 11 11 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 36 6 36 6 36 17 18 17 18 17 18 1 36 9 13 19 20 19 20 12 24 25 12 24 25 12 24 25 6 13 6 13 6 13 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 8 20 8 20 8 19 8 19 -55.38 96.5258 176.0174 -32.0768 62.2777 -145.8166 -138.8507 40.9362 -5.8332 173.9538 102.7566 -77.4565 167.7185 15.6582 177.4586 -3.6129 0.7404 -179.359 -179.1381 0.7624 -70.831 51.9695 167.1384 167.3405 -69.8589 45.31 52.1386 174.9392 -69.8919 -83.5764 97.389 37.8197 -141.2149 153.0298 -26.0048 -175.9244 62.4149 -53.9828 61.3586 -60.3021 -176.6998 -54.3172 -175.978 67.6244 -81.0275 42.0853 157.2025 97.8879 -138.9993 -23.8821 -59.5685 -179.41 60.6893 62.1967 -57.6448 -177.5455 178.2997 58.4582 -61.4425 -61.0015 58.8582 179.3195 175.8763 -64.2639 56.1973 61.0411 -179.0991 -58.6379 179.7941 0.0107 0.0096 -179.7738 -179.8436 0.4551 -0.0606 -179.7619 0.1151 -179.9132 179.8998 -0.1286 -0.0152 -179.9894 179.6885 -0.2856 179.703 -0.1947 -0.2689 179.8334 -179.753 0.1447 0.2213 -179.881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 212 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 12116 LenP2D= 37304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.51D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00322 0.00365 0.00410 0.00422 0.00483 0.00646 0.00715 0.00779 0.01364 0.01457 0.01618 0.01777 0.02083 0.02093 0.02098 0.02105 0.02113 0.02119 0.02144 0.02793 0.03327 0.03568 0.04163 0.04341 0.04818 0.04910 0.05116 0.05444 0.05464 0.05493 0.05558 0.05605 0.05676 0.08293 0.08709 0.08973 0.09351 0.09508 0.09823 0.10994 0.11804 0.12111 0.12198 0.12486 0.12842 0.12974 0.13597 0.15775 0.15937 0.15998 0.16000 0.16002 0.16003 0.16007 0.16033 0.16037 0.16117 0.17018 0.18274 0.21923 0.21995 0.22125 0.22354 0.23223 0.23577 0.24436 0.24483 0.24851 0.25000 0.25005 0.25300 0.25782 0.26575 0.27065 0.28925 0.29088 0.29749 0.29969 0.30404 0.31578 0.31620 0.32382 0.32604 0.32748 0.32767 0.32794 0.32844 0.32881 0.33105 0.33169 0.33815 0.33906 0.33936 0.34056 0.34097 0.34109 0.34127 0.34176 0.34185 0.34430 0.41019 0.41901 0.42311 0.45617 0.45810 0.45972 0.46167 0.49130 0.51143 0.67183 0.91907 0.95861 0.98825 RFO step: Lambda=-4.10672080D-07. 1 2 0.00132481 0.00000088 0.00000055 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.07315 3.07381 3.68108 3.56096 2.43710 2.43717 2.62552 2.49256 1.97602 2.81651 2.94501 2.87077 2.08813 2.09349 2.92113 2.09365 2.09549 2.87799 2.91748 2.09439 2.09749 2.94224 2.09432 2.08599 2.09032 2.08861 2.09066 2.08725 2.08951 2.08687 2.65388 2.65321 2.66416 2.06792 2.66504 2.06689 2.66944 2.06494 2.66828 2.06492 2.13482 1.97715 1.87677 1.79869 1.90722 1.72549 2.10702 1.90807 1.81118 2.06057 2.17032 2.05660 2.05626 1.98001 1.89210 1.90728 1.89812 1.90235 1.88154 2.00778 1.88945 1.88558 1.90982 1.90190 1.86400 2.02797 2.16127 2.09394 1.95956 1.91436 1.90911 1.90528 1.91127 1.86168 1.95175 1.92213 1.90480 1.91760 1.89949 1.86587 1.93631 1.94553 1.93835 1.88111 1.87820 1.88157 1.93478 1.95677 1.92688 1.87350 1.88600 1.88330 2.05637 2.05713 2.16942 2.05695 2.10141 2.12468 2.05586 2.09956 2.12766 2.06850 2.12613 2.08856 2.06959 2.12596 2.08763 2.06884 2.06835 2.14598 -0.69647 1.51687 -3.03879 -0.82545 1.28473 -2.78511 -2.73070 0.38739 -0.37833 2.73977 1.49378 -1.67131 2.83230 0.76898 3.06873 -0.07022 -0.00037 -3.13688 -3.13953 0.00715 -1.09302 1.04893 3.06143 3.07987 -1.06136 0.95114 1.03353 -3.10770 -1.09520 -1.47363 1.66543 0.63327 -2.51086 2.68026 -0.46387 -3.08046 1.08119 -0.95500 1.07172 -1.04981 -3.08600 -0.96057 -3.08210 1.16490 -1.53176 0.60563 2.64885 1.61257 -2.53322 -0.49000 -1.04046 -3.13701 1.04765 1.08625 -1.01030 -3.10882 3.11849 1.02194 -1.07658 -1.04719 1.04620 -3.13657 3.09601 -1.09378 1.00663 1.05847 -3.13132 -1.03090 3.12186 -0.00212 0.00542 -3.11856 -3.12313 0.00379 -0.00669 3.12023 0.00290 -3.13893 3.12663 -0.01520 -0.00042 -3.13966 -3.12708 0.01685 3.13689 -0.01003 -0.00447 3.13179 -3.13817 0.00875 0.00114 -3.13513 0.00020 0.00005 0.00010 0.00005 -0.00012 -0.00012 -0.00024 -0.00015 0.00006 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00004 0.00011 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00008 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00006 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00010 -0.00036 0.00053 -0.00001 -0.00001 -0.00055 -0.00007 0.00012 -0.00026 0.00000 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00006 -0.00005 0.00003 -0.00002 0.00002 -0.00003 0.00007 0.00000 0.00008 0.00000 0.00005 -0.00013 -0.00003 0.00021 0.00005 -0.00019 0.00062 0.00020 -0.00026 -0.00017 -0.00007 0.00004 0.00002 0.00006 -0.00002 0.00007 -0.00014 0.00008 -0.00006 0.00011 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00007 -0.00019 0.00011 0.00004 -0.00005 0.00002 0.00001 -0.00002 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0.00003 0.00004 0.00009 0.00010 -0.00005 -0.00006 -0.00005 -0.00005 0.00003 0.00004 0.00002 0.00003 0.00015 -0.00005 0.00081 0.00030 -0.00007 -0.00006 -0.00057 -0.00020 0.00003 0.00002 -0.00008 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00002 0.00014 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00012 -0.00002 0.00019 -0.00006 0.00001 -0.00010 0.00023 0.00013 0.00038 0.00011 -0.00008 -0.00003 0.00005 -0.00006 -0.00009 0.00018 -0.00009 0.00001 0.00005 0.00003 -0.00008 -0.00004 0.00002 0.00003 0.00021 -0.00031 0.00009 -0.00006 0.00009 -0.00005 0.00006 -0.00001 -0.00003 -0.00015 0.00001 0.00001 -0.00001 0.00015 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00009 -0.00011 0.00003 0.00003 -0.00005 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00052 0.00015 -0.00059 0.00009 -0.00058 0.00010 0.00033 0.00027 0.00027 0.00020 0.00047 0.00040 0.00051 -0.00011 0.00082 0.00083 0.00009 0.00010 0.00004 0.00006 0.00005 0.00005 0.00005 -0.00017 -0.00017 -0.00017 -0.00011 -0.00010 -0.00010 -0.00026 -0.00027 -0.00017 -0.00019 -0.00011 -0.00012 0.00089 0.00079 0.00080 0.00085 0.00076 0.00077 0.00084 0.00074 0.00075 -0.00034 -0.00044 -0.00044 -0.00032 -0.00043 -0.00042 -0.00029 -0.00032 -0.00030 -0.00018 -0.00021 -0.00019 -0.00018 -0.00021 -0.00019 0.00016 0.00019 0.00015 0.00026 0.00028 0.00024 0.00018 0.00021 0.00017 -0.00019 -0.00002 -0.00012 0.00005 0.00002 0.00001 -0.00005 -0.00006 0.00020 0.00012 0.00003 -0.00006 0.00014 0.00004 0.00014 0.00004 -0.00010 -0.00012 -0.00002 -0.00003 -0.00007 -0.00006 0.00003 0.00004 0.00033 0.00006 0.00045 0.00083 -0.00008 -0.00008 -0.00112 -0.00028 0.00015 -0.00025 -0.00007 -0.00007 0.00005 -0.00003 0.00001 0.00002 0.00003 0.00015 -0.00003 0.00001 0.00000 -0.00007 0.00004 0.00001 0.00004 0.00004 0.00004 0.00005 0.00006 0.00004 -0.00004 -0.00002 0.00002 -0.00003 0.00002 -0.00005 0.00007 0.00002 0.00010 0.00001 0.00005 -0.00025 -0.00005 0.00041 -0.00001 -0.00018 0.00053 0.00043 -0.00013 0.00021 0.00004 -0.00003 0.00000 0.00012 -0.00008 -0.00003 0.00004 -0.00002 -0.00004 0.00016 0.00000 -0.00009 -0.00008 -0.00002 0.00002 0.00029 -0.00049 0.00021 -0.00002 0.00004 -0.00003 0.00007 -0.00003 -0.00003 -0.00006 0.00008 0.00006 -0.00002 0.00009 -0.00015 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00009 -0.00005 0.00007 -0.00002 -0.00007 -0.00003 -0.00003 -0.00013 0.00016 -0.00011 0.00008 0.00002 -0.00011 0.00011 0.00000 0.00010 -0.00001 -0.00009 0.00010 -0.00001 -0.00008 0.00005 0.00009 -0.00014 -0.00049 -0.00007 -0.00071 -0.00028 -0.00074 -0.00032 0.00077 0.00069 0.00078 0.00070 0.00115 0.00107 0.00009 -0.00022 0.00138 0.00104 0.00016 0.00019 -0.00003 -0.00001 0.00087 0.00088 0.00086 0.00080 0.00081 0.00078 0.00091 0.00092 0.00089 -0.00015 0.00018 -0.00014 0.00018 -0.00018 0.00014 0.00055 0.00044 0.00047 0.00050 0.00039 0.00042 0.00053 0.00042 0.00046 -0.00042 -0.00043 -0.00053 -0.00077 -0.00078 -0.00088 -0.00034 -0.00036 -0.00033 -0.00025 -0.00027 -0.00024 -0.00027 -0.00028 -0.00026 0.00008 0.00008 0.00006 0.00003 0.00004 0.00001 0.00017 0.00017 0.00015 -0.00015 0.00000 -0.00005 0.00009 -0.00005 -0.00012 -0.00014 -0.00021 0.00021 0.00012 0.00007 -0.00003 0.00017 0.00008 0.00024 0.00015 -0.00016 -0.00018 -0.00007 -0.00009 -0.00004 -0.00002 0.00005 0.00007 3.07348 3.07387 3.68153 3.56179 2.43702 2.43709 2.62440 2.49228 1.97616 2.81627 2.94494 2.87069 2.08818 2.09346 2.92114 2.09367 2.09551 2.87814 2.91745 2.09440 2.09750 2.94218 2.09435 2.08601 2.09035 2.08865 2.09070 2.08730 2.08957 2.08691 2.65384 2.65319 2.66419 2.06789 2.66506 2.06685 2.66951 2.06496 2.66838 2.06493 2.13487 1.97689 1.87672 1.79909 1.90721 1.72531 2.10754 1.90851 1.81105 2.06079 2.17036 2.05657 2.05625 1.98012 1.89202 1.90725 1.89817 1.90233 1.88150 2.00794 1.88945 1.88549 1.90974 1.90188 1.86401 2.02826 2.16078 2.09414 1.95953 1.91440 1.90908 1.90535 1.91124 1.86165 1.95169 1.92221 1.90486 1.91758 1.89958 1.86572 1.93634 1.94556 1.93835 1.88110 1.87819 1.88154 1.93488 1.95672 1.92696 1.87348 1.88593 1.88327 2.05634 2.05700 2.16958 2.05685 2.10149 2.12470 2.05575 2.09968 2.12766 2.06860 2.12612 2.08847 2.06969 2.12595 2.08755 2.06888 2.06844 2.14585 -0.69697 1.51680 -3.03950 -0.82573 1.28399 -2.78543 -2.72993 0.38808 -0.37754 2.74047 1.49493 -1.67025 2.83240 0.76876 3.07011 -0.06918 -0.00021 -3.13669 -3.13956 0.00715 -1.09215 1.04982 3.06229 3.08067 -1.06055 0.95192 1.03444 -3.10678 -1.09431 -1.47378 1.66560 0.63312 -2.51068 2.68008 -0.46372 -3.07991 1.08164 -0.95452 1.07221 -1.04942 -3.08558 -0.96004 -3.08168 1.16535 -1.53219 0.60520 2.64832 1.61180 -2.53400 -0.49088 -1.04079 -3.13737 1.04732 1.08601 -1.01057 -3.10907 3.11823 1.02165 -1.07684 -1.04711 1.04629 -3.13651 3.09604 -1.09375 1.00665 1.05864 -3.13114 -1.03075 3.12172 -0.00212 0.00536 -3.11847 -3.12318 0.00367 -0.00683 3.12002 0.00311 -3.13881 3.12670 -0.01523 -0.00024 -3.13958 -3.12684 0.01700 3.13673 -0.01021 -0.00454 3.13170 -3.13821 0.00873 0.00118 -3.13506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000033 0.005657 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.864284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 5 6 6 7 8 9 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 2 3 7 16 8 8 7 11 36 21 10 11 22 23 12 24 25 13 14 26 27 15 28 29 30 31 32 33 34 35 17 18 19 37 20 38 21 39 21 40 1.6262 1.6266 1.9479 1.8844 1.2897 1.2897 1.3894 1.319 1.0457 1.4904 1.5584 1.5191 1.105 1.1078 1.5458 1.1079 1.1089 1.523 1.5439 1.1083 1.1099 1.557 1.1083 1.1039 1.1061 1.1052 1.1063 1.1045 1.1057 1.1043 1.4044 1.404 1.4098 1.0943 1.4103 1.0938 1.4126 1.0927 1.412 1.0927 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 7 7 1 1 6 4 4 5 10 10 10 11 11 22 9 9 9 12 12 24 6 6 9 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 30 30 31 13 13 13 33 33 34 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 16 7 16 16 11 6 36 36 5 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 13 13 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 122.3165 113.2821 107.5307 103.0571 109.2758 98.8634 120.7231 109.3246 103.7732 118.062 124.3503 117.8347 117.8149 113.4462 108.4095 109.2789 108.7545 108.9966 107.8044 115.0376 108.2573 108.0355 109.4244 108.9709 106.7991 116.1942 123.8319 119.9738 112.2743 109.6847 109.3841 109.1647 109.5077 106.6664 111.8273 110.1299 109.1369 109.8702 108.833 106.9066 110.9427 111.4705 111.0595 107.7799 107.6129 107.8063 110.855 112.1146 110.4023 107.3434 108.0599 107.905 117.8213 117.8648 124.2989 117.8547 120.402 121.7353 117.7924 120.2962 121.9059 118.5164 121.818 119.6655 118.5788 121.8087 119.6123 118.5356 118.5079 122.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 3 3 16 16 2 2 3 3 7 7 11 11 7 7 4 4 5 5 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 6 6 6 9 9 9 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 1 1 18 18 1 1 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 16 16 16 16 16 16 7 7 11 11 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 36 6 36 6 36 17 18 17 18 17 18 1 36 9 13 19 20 19 20 12 24 25 12 24 25 12 24 25 6 13 6 13 6 13 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 8 20 8 20 8 19 8 -39.9049 86.9102 -174.1098 -47.2948 73.6098 -159.5751 -156.4577 22.196 -21.6765 156.9773 85.5871 -95.7592 162.2791 44.0596 175.8254 -4.0231 -0.0213 -179.7298 -179.8817 0.4098 -62.6254 60.0995 175.4071 176.4638 -60.8112 54.4964 59.2169 -178.0582 -62.7506 -84.4328 95.4219 36.2835 -143.8619 153.5676 -26.5777 -176.4975 61.9478 -54.7173 61.4048 -60.1499 -176.815 -55.0366 -176.5913 66.7436 -87.7637 34.7003 151.7679 92.3933 -145.1427 -28.0751 -59.6138 -179.7376 60.0259 62.2378 -57.886 -178.1225 178.6766 58.5527 -61.6838 -59.9998 59.943 -179.7121 177.3881 -62.6691 57.6758 60.6458 -179.4114 -59.0664 178.8697 -0.1212 0.3104 -178.6805 -178.9419 0.2173 -0.3832 178.776 0.166 -179.8474 179.1427 -0.8708 -0.0238 -179.8895 -179.1686 0.9657 179.7306 -0.5747 -0.2562 179.4385 -179.8037 0.5015 0.065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74091 1.22757 0.97503 1.00599 1.15819 0.37556 1.80013 1.79868 1.80057 0.20813 0.20866 0.20713 0.75437 0.72962 0.76011 0.45900 0.42212 0.22120 1.13254 0.85902 0.96068 1.01719 1.18886 1.18118 1.04059 0.40400 0.41101 0.30434 1.13251 0.85905 0.95640 1.01984 1.23650 1.11994 1.06180 0.47014 0.37200 0.34236 1.13261 0.85892 0.98348 0.90710 1.13572 1.12287 1.08892 0.28882 0.35608 0.29944 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0.90513 0.82272 0.89242 -0.07609 0.20264 0.17507 1.17438 0.81399 0.75889 0.52841 0.94784 0.79380 0.87311 0.04123 0.10619 0.08520 1.17436 0.81404 0.75514 0.55906 0.94761 0.80345 0.87506 0.13230 0.15464 0.12387 1.17436 0.81403 0.75475 0.56447 0.90907 0.82427 0.89358 0.05280 0.20601 0.16908 1.17441 0.81393 0.77356 0.35865 0.80498 0.85543 0.91569 -0.05434 0.08431 -0.09992 0.50902 0.26339 0.51257 0.28781 0.51206 0.27316 0.51430 0.28038 0.51689 0.27752 0.51491 0.29413 0.51167 0.27369 0.51112 0.23988 0.51423 0.27033 0.51498 0.26529 0.51432 0.27219 0.51220 0.25428 0.51474 0.26694 0.51314 0.25366 0.47962 0.17510 0.50394 0.20256 0.50438 0.20676 0.50443 0.20062 0.50465 0.20123 -3.5434 4.0632 1.8878 5.7122 -146.0817 -144.2283 -132.0171 -15.5398 -0.8014 -1.0442 -5.3060 -3.4526 8.7586 -15.5398 -0.8014 -1.0442 -200.4891 160.0829 10.5702 34.9644 38.9948 60.5060 -3.7716 38.6944 0.5683 5.2831 -6996.6851 -4513.4296 -868.8480 573.9525 613.3188 452.0206 -41.6173 528.5552 -65.1407 -1708.8197 -1186.6436 -895.7768 -25.6199 183.6700 155.0729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:14,15,12,13,10,9,19,20,17,18,11,21,16,6,7,8,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:40SO1O1O1O1N2NNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s6s9;s10;s11;s12;s13;s1;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626241 0.000000 1.626593 2.849337 0.000000 6.813494 7.669586 7.276681 0.000000 6.812835 7.232301 7.709123 2.281122 0.000000 2.741537 3.201745 4.008043 7.534197 7.209565 0.000000 1.947943 2.990546 2.805700 7.358588 7.408307 1.389365 0.000000 6.115036 6.779171 6.820996 1.289657 1.289693 6.730922 6.715923 0.000000 5.088215 5.136592 6.407137 8.870400 8.168313 2.411754 3.717373 7.977489 0.000000 5.819747 6.070041 7.144871 8.234490 7.502436 3.243915 4.467790 7.392836 1.558434 0.000000 3.995979 4.358927 5.118090 8.480026 8.119500 1.319007 2.354275 7.701038 1.519145 2.573033 0.000000 6.610493 7.139495 7.719013 8.639957 8.219128 4.036820 4.990774 7.986058 2.618637 1.545797 3.169364 0.000000 4.752293 5.320889 5.486602 9.427259 9.333174 2.509189 2.878904 8.789824 2.634197 3.542846 1.522965 3.524172 0.000000 7.669621 8.260513 8.777092 8.446224 8.010129 5.283738 6.183357 7.879180 3.981058 2.565573 4.605181 1.543863 5.007675 0.000000 5.152474 5.444126 5.735243 10.658032 10.514676 3.348150 3.551700 9.977141 3.487692 4.736934 2.550851 4.877686 1.556967 6.403870 0.000000 1.884378 2.835784 2.867119 4.966015 4.965086 3.329774 2.911444 4.230808 5.419876 5.665608 4.604444 6.454808 5.593008 7.181811 6.395501 0.000000 2.827253 4.081391 3.134070 4.178417 4.807928 4.264580 3.597855 3.784166 6.355047 6.407411 5.436346 6.938450 6.209467 7.503405 7.129632 1.404375 0.000000 2.827591 3.092679 4.108220 4.808762 4.177657 3.610964 3.714062 3.784419 5.240604 5.350289 4.809041 6.368203 6.061401 6.973941 6.901315 1.404016 2.483093 0.000000 4.140473 5.211631 4.522809 2.769240 3.650877 5.241977 4.799474 2.495670 7.050252 6.817387 6.336301 7.309194 7.195914 7.597324 8.262711 2.410393 1.409813 2.855582 0.000000 4.140640 4.480358 5.244903 3.650187 2.767967 4.724924 4.886504 2.494789 6.064305 5.834046 5.806303 6.768934 7.067653 7.073391 8.065946 2.409692 2.854315 1.410277 2.481786 0.000000 4.624610 5.339829 5.379836 2.383190 2.382974 5.401971 5.303429 1.490434 6.892827 6.530993 6.466794 7.206831 7.550089 7.371326 8.650098 2.740378 2.425813 2.426469 1.412607 1.411993 0.000000 4.916680 4.644866 6.375714 8.822875 7.898963 2.556202 3.929226 7.818862 1.104989 2.176553 2.146674 3.543117 3.465490 4.738681 4.060993 5.238889 6.345605 4.851025 7.027720 5.714148 6.723457 0.000000 5.943248 5.917735 7.175886 9.954160 9.251122 3.283248 4.479777 9.075108 1.107829 2.189989 2.151913 2.864277 2.709036 4.271251 3.251699 6.452828 7.381592 6.317073 8.121730 7.167406 7.997451 1.787985 0.000000 5.287380 5.621405 6.647375 7.148498 6.400631 3.020026 4.161898 6.288664 2.176702 1.107914 2.808460 2.180840 3.977924 2.819762 5.257938 4.835633 5.531208 4.433820 5.820789 4.789116 5.458404 2.492589 3.091678 0.000000 6.668326 6.725949 8.076939 8.770707 7.795515 4.156201 5.455101 7.861007 2.174491 1.108883 3.502122 2.175679 4.479662 2.762444 5.518720 6.451086 7.261325 5.937896 7.573589 6.315135 7.115836 2.447994 2.517384 1.779673 0.000000 6.067941 6.811930 7.009871 8.269371 8.123513 3.645791 4.342658 7.719895 2.889006 2.184489 2.864986 1.108301 2.965909 2.176069 4.456602 5.969268 6.311620 6.112461 6.762665 6.575722 6.863148 3.886439 3.248668 2.515606 3.093537 0.000000 7.257642 7.701027 8.326958 9.740427 9.303113 4.577889 5.538054 9.079321 2.829526 2.181829 3.475586 1.109946 3.514594 2.181732 4.655311 7.320764 7.860302 7.271160 8.325456 7.770457 8.260113 3.814800 2.626661 3.095646 2.550100 1.779304 0.000000 4.505657 5.386011 4.980642 8.995115 9.163789 2.715060 2.582065 8.485641 3.486439 4.147608 2.170119 3.940122 1.108264 5.278642 2.196674 5.300278 5.693918 5.987855 6.704807 6.955091 7.243934 4.296302 3.736805 4.373848 5.184949 3.110403 4.091202 0.000000 5.764245 6.326315 6.526944 9.880678 9.756681 3.340909 3.865646 9.267106 2.717957 3.323778 2.154107 2.929362 1.103860 4.388726 2.179969 6.423194 6.977587 6.794262 7.839970 7.676238 8.130579 3.732614 2.520732 3.974055 4.174905 2.464180 2.668032 1.777160 0.000000 7.338937 8.001067 8.443153 7.409327 7.003031 5.212031 6.031314 6.875395 4.308674 2.827519 4.799462 2.197244 5.380656 1.106147 6.856101 6.603714 6.822993 6.349050 6.759240 6.278855 6.475486 4.939005 4.837857 2.630342 3.107595 2.541617 3.107813 5.515739 4.946770 0.000000 8.360561 9.076717 9.335157 8.968768 8.744192 6.011401 6.769741 8.533103 4.811548 3.531211 5.268122 2.203225 5.389781 1.105244 6.782736 7.906685 8.091039 7.829338 8.174375 7.913800 8.071244 5.673080 4.980902 3.828782 3.787066 2.521015 2.531343 5.542513 4.645804 1.786553 0.000000 8.360303 8.782171 9.575105 9.029314 8.351261 5.911426 6.951073 8.381693 4.277073 2.832633 5.195260 2.198862 5.707221 1.106330 6.992910 7.857468 8.286273 7.482511 8.331865 7.531638 7.950589 4.892364 4.450223 3.198355 2.573506 3.104279 2.545860 6.128052 5.054829 1.785529 1.787001 0.000000 5.736559 5.752555 6.497924 11.223825 10.872003 3.749846 4.259639 10.451205 3.286308 4.654397 2.817327 4.943510 2.206485 6.480834 1.104528 6.948038 7.819320 7.265383 8.908115 8.425632 9.148586 3.740090 2.777678 5.320040 5.248451 4.765174 4.576903 3.116958 2.533709 7.028554 6.930010 6.908234 0.000000 4.461809 4.676165 4.934924 10.473922 10.359357 3.207277 3.144467 9.782743 3.951001 5.291642 2.836610 5.628829 2.223281 7.144238 1.105723 5.930192 6.711009 6.520652 7.943710 7.783163 8.385090 4.298724 3.916681 5.643327 6.096930 5.160123 5.553655 2.584066 3.115784 7.471224 7.594806 7.755656 1.780657 0.000000 5.959644 6.373840 6.317907 11.390937 11.393669 4.315811 4.327729 10.792037 4.427641 5.544142 3.505393 5.427370 2.200561 6.904803 1.104324 7.231957 7.835830 7.847359 8.982543 8.991913 9.476536 5.096547 4.078625 6.114274 6.332935 4.922752 5.082178 2.525873 2.516585 7.425584 7.125147 7.536836 1.787676 1.786888 0.000000 2.420284 3.341131 2.816974 8.279079 8.421816 2.095382 1.045662 7.690485 4.148397 5.090770 2.676215 5.489298 2.707562 6.788448 2.993778 3.772058 4.368375 4.661635 5.651124 5.880171 6.264706 4.427440 4.704229 4.961576 6.079596 4.790084 5.869740 2.333655 3.780139 6.758390 7.288742 7.570806 3.831647 2.410518 3.639205 0.000000 2.928221 4.395655 2.670627 4.863598 5.792729 4.553673 3.591180 4.684410 6.775529 6.928919 5.665357 7.306535 6.190954 7.948476 7.027588 2.173750 1.094294 3.461762 2.192718 3.947946 3.433873 6.875078 7.731663 6.150826 7.868018 6.549761 8.163017 5.522390 6.996095 7.335103 8.431424 8.814824 7.830874 6.560543 7.612856 4.151473 0.000000 2.926845 2.628025 4.411274 5.793791 4.863934 3.422613 3.790021 4.685272 4.825257 5.123427 4.564224 6.331496 5.926305 7.053166 6.614554 2.171850 3.460565 1.093753 3.948618 2.194464 3.434798 4.240158 5.852087 4.323081 5.597571 6.208479 7.142341 6.039344 6.670660 6.547103 7.985865 7.450463 6.831957 6.213401 7.631247 4.673842 4.342474 0.000000 5.019238 6.197605 5.144697 2.421286 3.969920 6.126614 5.582987 2.689612 7.918302 7.596069 7.157391 7.924144 7.887856 8.095936 8.997091 3.419105 2.192264 3.947699 1.092721 3.458596 2.171969 7.982438 8.970178 6.608117 8.375427 7.310066 8.949962 7.290001 8.485012 7.213902 8.562680 8.879850 9.709498 8.704387 9.636137 6.366038 2.561555 5.040973 0.000000 5.019897 5.101911 6.229452 3.967838 2.418433 5.339942 5.712774 2.687473 6.330320 5.993602 6.321351 7.032712 7.680989 7.215536 8.678283 3.418474 3.946410 2.192579 3.458309 1.092711 2.170835 5.868780 7.411555 4.950444 6.289836 7.003090 8.027756 7.687590 8.217344 6.407133 8.120477 7.524262 8.923833 8.446366 9.650291 6.718397 5.040280 2.564353 4.338355 0.000000 0.3015050 0.1597614 0.1170998 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 244 245 245 245 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 11917 LenP2D= 36424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.35D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 240 240 240 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1367.47708073625 -1367.63541435968 -0.158333623430 -1367.93302956492 -0.297615205236 -1364.34100649260 3.592023072316 -1367.95762961742 -3.616623124817 -1366.69071727605 1.266912341364 -1368.23321373538 -1.542496459324 -1368.28308115398 -0.049867418597 -1368.30208812455 -0.019006970570 -1368.31212143382 -0.010033309271 -1368.31623191528 -0.004110481466 -1368.31638674796 -0.000154832682 -1368.31641105522 -0.000024307254 -1368.31641266710 -0.000001611882 -1368.31647930529 -0.000066638194 -1368.31647965847 -0.000000353174 -1368.31647964811 0.000000010355 -1368.31647986774 -0.000000219626 -1368.31647991082 -0.000000043082 -1368.31647991973 -0.000000008905 -1368.31647992002 -0.000000000297 -1368.31647992014 -0.000000000115 -1368.31647992015 -0.000000000012 -1368.31647992 23 1.364958884340e+03 -6.955981776773e+03 2.349508647293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39409863e+00 1.59860178e+00 7.42719283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038295872 0.105210472 0.037208925 -0.085418262 -0.048268632 -0.171363038 0.007439097 -0.120773901 0.140036242 0.067547935 -0.029321992 0.061563772 0.010004549 0.056648964 -0.076561757 0.005534574 0.003625862 -0.009107350 -0.019023578 0.038550311 0.011985389 -0.065555567 -0.023080665 0.012678403 -0.003776094 -0.006925769 -0.015240273 0.002299880 0.004372422 -0.003270521 -0.003853517 0.010505110 -0.003579642 0.000326527 -0.000672752 0.002213758 0.008234978 0.004816591 0.011830284 0.001241284 0.003985269 0.004339215 -0.010558386 -0.003131346 0.000468725 0.045145075 0.021417479 -0.008412481 -0.000992253 -0.009079475 0.015113327 -0.009007139 0.006840654 -0.013923617 0.008553979 -0.002613779 0.004825430 0.001232080 0.005521713 -0.008498443 -0.004431060 -0.001912386 0.001765898 0.001352689 -0.000888131 0.004321252 0.001097233 0.001241155 0.002169258 -0.001073130 -0.001188703 0.000454869 -0.000878880 0.002011381 0.000268571 0.000731025 -0.000131558 0.000381644 -0.001211147 0.000385957 -0.001343800 -0.000463765 -0.002556952 0.000935706 0.000991920 -0.004112511 -0.003038471 0.005202567 -0.003958453 0.000430496 -0.000229752 0.004121708 0.005218468 -0.000332445 0.003212197 -0.005840353 -0.001232881 0.001995703 -0.004068391 0.000809645 -0.006018275 -0.000900394 -0.003373791 0.000800557 0.004313255 0.005703920 -0.009911172 0.002355748 -0.001508395 0.001503872 -0.002493096 0.001447677 -0.002060052 0.002754283 -0.000829568 0.000880709 -0.001748136 0.000557103 -0.001041580 0.001756845 0.171363038 0.031281085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1368.40208841788 -1368.40213751588 -0.000049098001 -1368.40211854360 0.000018972288 -1368.40213873953 -0.000020195937 -1368.40238126455 -0.000242525020 -1368.40238085821 0.000000406342 -1368.40238100236 -0.000000144145 -1368.40238136014 -0.000000357779 -1368.40238182328 -0.000000463145 -1368.40238187844 -0.000000055159 -1368.40238187921 -0.000000000769 -1368.40238187953 -0.000000000324 -1368.40238187960 -0.000000000069 -1368.40238187960 0.000000000000 -1368.40238188 14 1.362810968486e+03 -6.822355709176e+03 2.284581495030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.308649 -18.817455 -18.817408 -18.784197 -18.782816 -14.227950 -14.077821 -14.050663 -9.999980 -9.987966 -9.965944 -9.963274 -9.962525 -9.962405 -9.962050 -9.926960 -9.914108 -9.914047 -9.905655 -9.902425 -9.889655 -7.900409 -5.920347 -5.918491 -5.917404 -1.127142 -0.991233 -0.972196 -0.938682 -0.897141 -0.845049 -0.786680 -0.771137 -0.734050 -0.726051 -0.713858 -0.689424 -0.668861 -0.624207 -0.606675 -0.604638 -0.584529 -0.557958 -0.545683 -0.528575 -0.518872 -0.487671 -0.485324 -0.476988 -0.464796 -0.455719 -0.445252 -0.443168 -0.433538 -0.429532 -0.418728 -0.411005 -0.403653 -0.397651 -0.387212 -0.381918 -0.377871 -0.368015 -0.358389 -0.354152 -0.347046 -0.337873 -0.326635 -0.320262 -0.306524 -0.292797 -0.291448 -0.287976 -0.287077 -0.278132 -0.277145 -0.272841 -0.265455 -0.259489 -0.256134 -0.254056 -0.242461 -0.218480 -0.157541 -0.118227 -0.088080 -0.086582 -0.059528 -0.039029 -0.017514 0.004320 0.037469 0.040525 0.058656 0.072588 0.075743 0.088810 0.090425 0.097782 0.105618 0.117863 0.121294 0.122073 0.123026 0.129446 0.138191 0.139851 0.142115 0.148128 0.151458 0.155664 0.161494 0.170396 0.172455 0.175794 0.179162 0.189964 0.192811 0.196589 0.197778 0.208896 0.211194 0.215284 0.229239 0.238501 0.241013 0.258327 0.263956 0.278098 0.281949 0.285877 0.288913 0.292781 0.297077 0.307196 0.308695 0.313000 0.320259 0.325103 0.329077 0.337756 0.349148 0.354377 0.360293 0.362937 0.368145 0.373418 0.375821 0.383664 0.391890 0.398699 0.405515 0.419944 0.423914 0.436536 0.447110 0.454635 0.455967 0.471376 0.479009 0.487290 0.494504 0.507318 0.512679 0.522248 0.524562 0.538252 0.549259 0.565010 0.573124 0.585222 0.599645 0.609826 0.615683 0.626616 0.637282 0.655566 0.667069 0.677910 0.687291 0.711940 0.723287 0.726907 0.738390 0.750345 0.761817 0.792949 0.811851 0.819100 0.832035 0.848514 0.854286 0.869938 0.875963 0.886671 0.907500 0.915179 0.931856 0.961230 0.975745 0.982245 0.994626 1.005437 1.014335 1.020412 1.032433 1.042168 1.053735 1.065097 1.081799 1.091697 1.108471 1.123417 1.126650 1.152218 1.165478 1.187061 1.209196 1.215970 1.235405 1.310886 1.322852 1.339270 1.363122 1.387300 1.418697 1.437363 1.495472 1.531945 1.549048 1.729578 5.057563 5.068620 5.121297 7.386553 22.222026 22.421537 22.487388 22.515191 22.526955 22.579173 22.580544 22.618775 22.628877 22.649971 22.662321 22.666174 22.726167 31.324416 31.388299 31.498969 41.417545 41.428618 41.432813 41.538449 191.627101 121.097916 29.116550 29.116897 29.118675 29.118756 22.046789 22.048026 22.046092 15.954925 15.953230 15.956406 15.954408 15.954129 15.954862 15.954207 15.957020 15.956734 15.957738 15.958467 15.958878 15.957576 18.406225 17.468227 17.474358 17.476554 2.500838 2.521449 2.820011 2.114922 2.857610 1.587233 1.847771 1.853028 1.650919 1.471482 1.543153 2.107161 1.531137 2.502898 1.535408 1.564083 1.398581 1.718378 1.549136 1.283264 2.049919 1.936092 1.730122 1.793173 2.017847 1.303484 2.265024 1.323657 1.107805 1.207642 1.012266 2.112322 1.498527 1.797482 1.084441 1.096422 1.156052 1.259762 1.417315 1.154290 1.282749 1.283264 1.099659 1.174008 1.348927 1.193329 1.226590 1.339191 2.075157 1.575182 2.038434 2.373696 2.154202 2.289068 2.340909 2.490484 1.986559 1.888324 2.409674 3.090649 1.699762 2.096940 1.944065 2.665137 2.798690 2.946718 1.577738 2.687519 1.910880 1.238479 1.034546 1.335160 1.643269 1.006504 1.101193 1.293480 1.373683 1.388561 1.463298 1.218242 2.074099 2.061742 1.171463 1.275258 1.386276 1.459376 1.148577 1.124004 1.041140 1.387962 1.246540 1.226502 1.481523 2.210528 1.248009 1.503973 1.441461 1.258570 1.869393 1.344159 1.406563 1.392812 1.328255 1.395318 1.716466 1.585580 1.507030 1.732705 1.427374 1.423534 1.400992 1.555411 1.672255 1.556361 1.771210 1.780924 1.797683 2.035126 1.948302 1.789559 2.535423 1.867623 1.966893 1.847290 1.981353 1.909694 1.817391 2.147825 2.265910 2.400248 2.246720 1.940785 2.259608 2.307267 2.311274 2.754553 2.367002 2.037077 2.393374 2.323602 2.610809 2.011353 2.316318 2.438050 3.254491 2.566946 2.257699 2.015601 2.312080 2.017705 2.354813 2.582753 2.395974 2.513195 2.321391 2.367772 2.312209 2.389922 2.459804 2.518821 2.391405 2.528396 2.398148 2.481935 2.711942 2.898681 2.641134 2.911070 2.689726 2.854526 2.839911 3.051798 2.990954 2.892629 3.076178 3.089389 2.874785 3.021014 3.078055 2.842006 3.076345 2.884051 2.628472 2.697898 2.615098 2.647924 2.629909 2.881766 2.823939 2.692131 2.611448 2.883436 2.663920 2.713172 2.632622 3.105250 2.849444 3.448290 3.689445 3.156127 3.244763 4.405591 3.672924 4.812010 4.601135 5.358032 13.853687 13.844998 13.881888 29.740689 57.407895 57.419514 57.409531 57.414685 57.407199 57.399378 57.401593 57.401877 57.373985 57.384296 57.385585 57.387554 57.384371 80.066826 80.082891 80.056406 105.854648 105.852983 105.851815 105.838549 495.406376 1.362810968486D+03 PT6326.700S Fri Jan 5 22:07:36 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.147037 -0.499429 -0.570545 -0.173946 -0.174011 0.063674 -0.656102 0.038924 -0.507592 -0.362116 0.183092 -0.338202 -0.531864 -0.706126 -0.680914 -0.111697 -0.226405 -0.123062 -0.339526 -0.362419 0.373295 0.227595 0.199624 0.214783 0.205322 0.205597 0.190964 0.214642 0.248999 0.215435 0.219735 0.213488 0.233513 0.218322 0.233199 0.345277 0.293507 0.288856 0.294950 0.294124 0.00000 -14.22795 -14.07782 -14.05066 -9.99998 -9.98797 -9.96594 -9.96327 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74109 1.22729 0.97875 1.00403 1.15261 0.58464 1.79771 1.79649 1.79588 0.20957 0.20955 0.20810 0.70351 0.68782 0.69851 0.52113 0.44586 0.27264 1.13289 0.85886 0.98374 1.01520 1.18498 1.19424 0.87256 0.47054 0.48072 0.31121 1.13288 0.85887 0.98223 1.01523 1.23015 1.02542 1.00103 0.50513 0.38836 0.38880 1.13277 0.85881 0.99280 0.93096 1.15735 1.08925 1.03654 0.33756 0.37676 0.28317 1.13277 0.85881 0.99277 0.93094 1.33137 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0.14349 1.17439 0.81404 0.75734 0.55162 0.92984 0.76937 0.91234 0.04242 0.14831 0.09001 1.17439 0.81405 0.75751 0.56103 0.93262 0.77138 0.90774 0.11887 0.17766 0.11547 1.17439 0.81405 0.75733 0.56330 0.90213 0.78458 0.92526 0.06402 0.20682 0.14439 1.17443 0.81400 0.77272 0.36014 0.78442 0.83961 0.93892 -0.06031 0.15002 -0.16882 0.51018 0.25504 0.51184 0.29044 0.51190 0.27458 0.51352 0.28233 0.51583 0.27751 0.51384 0.29818 0.51069 0.25650 0.51327 0.24111 0.51026 0.27626 0.51094 0.27108 0.51038 0.28016 0.50972 0.26025 0.51141 0.27574 0.50969 0.25650 0.48685 0.20686 0.50480 0.20235 0.50408 0.19839 0.50454 0.19795 0.50456 0.19817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.964803 -0.504936 -0.528105 -0.195961 -0.196081 0.007679 -0.497984 0.027095 -0.490533 -0.354254 0.189719 -0.342127 -0.533527 -0.691677 -0.666296 -0.055160 -0.203201 -0.189673 -0.330705 -0.336268 0.394880 0.234785 0.197720 0.213512 0.204149 0.206660 0.187979 0.232806 0.245626 0.213484 0.217989 0.209460 0.230032 0.212854 0.233809 0.306291 0.292849 0.297529 0.297505 0.297271 0.00000 -1.66106669e+00 1.75556722e+00 7.41115476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2220 4.4622 1.8837 6.4253 -148.4307 -144.8246 -131.9847 -15.4284 -2.0939 -1.7501 -6.6840 -3.0779 9.7619 -15.4284 -2.0939 -1.7501 -253.3713 189.9205 22.6093 28.8495 51.1733 64.9093 -2.3650 42.4284 5.9032 5.4484 -7642.7610 -4833.6315 -963.6579 718.9880 600.9400 561.9894 -129.0698 518.5442 -161.4508 -1819.8578 -1294.7392 -952.4272 -64.8212 175.2398 189.5626 0 -1368.4023819 6.57E-9 6.18E-5 -4.9693954,-2.2883742,7.2577697,-11.4706493,-1.5567505,-1.3011899 C01 [X(C13H19N3O4S1)] -1.6610667 1.7555672 0.7411155 @ 0.000059874 -0.000071365 0.000180054 -0.000078751 -0.000017848 -0.000188147 0.000011231 -0.000039308 0.000026246 -0.000088458 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-0.000000254 0.000003754 0.000013913 0.000013439 -0.000000272 0.000008805 -0.000011264 -0.000017097 0.000004413 -0.000008158 0.000003521 -0.000019314 -0.000002084 -0.000016736 0.000002407 0.000009580 -0.000031438 -0.000044445 0.000031812 0.000002340 0.000002779 -0.000006535 0.000013611 -0.000005676 0.000004423 0.000002112 -0.000002845 -0.000000208 -0.000001519 -0.000000780 -0.000000044 294.2217999999998 AuxInfo=1/0/N:14,15,12,13,10,9,19,20,17,18,11,21,16,6,7,8,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:40SO1O1O1O1N2NNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s6s9;s10;s11;s12;s13;s1;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000229195 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H19N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2217999999998 0 1 AuxInfo=1/0/N:14,15,12,13,10,9,19,20,17,18,11,21,16,6,7,8,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:40SO1O1O1O1N2NNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s6s9;s10;s11;s12;s13;s1;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23633.inp" -scrdir="/scratch/" chk=000229195-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000083 0.087199 0.026901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.5608623392 256 592 256 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:14,15,12,13,10,9,19,20,17,18,11,21,16,6,7,8,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:40SO1O1O1O1N2NNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s6s9;s10;s11;s12;s13;s1;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626242 0.000000 1.626592 2.849337 0.000000 6.813494 7.669586 7.276681 0.000000 6.812835 7.232301 7.709123 2.281121 0.000000 2.741536 3.201744 4.008042 7.534197 7.209566 0.000000 1.947943 2.990546 2.805700 7.358589 7.408307 1.389365 0.000000 6.115036 6.779171 6.820996 1.289657 1.289693 6.730922 6.715923 0.000000 5.088215 5.136591 6.407137 8.870400 8.168314 2.411755 3.717373 7.977490 0.000000 5.819747 6.070041 7.144871 8.234490 7.502436 3.243916 4.467790 7.392837 1.558434 0.000000 3.995979 4.358927 5.118090 8.480027 8.119501 1.319008 2.354275 7.701039 1.519145 2.573033 0.000000 6.610493 7.139495 7.719013 8.639958 8.219128 4.036820 4.990774 7.986059 2.618637 1.545797 3.169363 0.000000 4.752293 5.320888 5.486602 9.427260 9.333174 2.509189 2.878904 8.789824 2.634197 3.542846 1.522964 3.524172 0.000000 7.669621 8.260513 8.777092 8.446224 8.010130 5.283738 6.183357 7.879181 3.981057 2.565572 4.605180 1.543864 5.007675 0.000000 5.152474 5.444125 5.735243 10.658032 10.514676 3.348150 3.551700 9.977141 3.487692 4.736934 2.550851 4.877685 1.556967 6.403871 0.000000 1.884378 2.835785 2.867118 4.966015 4.965086 3.329774 2.911444 4.230808 5.419876 5.665609 4.604444 6.454808 5.593008 7.181811 6.395501 0.000000 2.827253 4.081392 3.134070 4.178417 4.807928 4.264579 3.597855 3.784166 6.355047 6.407411 5.436346 6.938450 6.209467 7.503404 7.129632 1.404374 0.000000 2.827591 3.092680 4.108219 4.808762 4.177657 3.610963 3.714062 3.784419 5.240604 5.350290 4.809041 6.368203 6.061401 6.973941 6.901315 1.404016 2.483092 0.000000 4.140473 5.211631 4.522808 2.769240 3.650877 5.241977 4.799474 2.495670 7.050252 6.817388 6.336302 7.309194 7.195915 7.597325 8.262712 2.410392 1.409813 2.855582 0.000000 4.140641 4.480358 5.244903 3.650187 2.767966 4.724924 4.886504 2.494789 6.064306 5.834046 5.806304 6.768934 7.067653 7.073391 8.065947 2.409693 2.854314 1.410277 2.481786 0.000000 4.624610 5.339829 5.379836 2.383191 2.382974 5.401971 5.303429 1.490434 6.892827 6.530993 6.466793 7.206831 7.550088 7.371325 8.650098 2.740377 2.425813 2.426468 1.412607 1.411993 0.000000 4.916680 4.644866 6.375714 8.822875 7.898963 2.556202 3.929226 7.818862 1.104988 2.176553 2.146674 3.543117 3.465490 4.738681 4.060992 5.238889 6.345605 4.851025 7.027720 5.714148 6.723456 0.000000 5.943247 5.917734 7.175885 9.954160 9.251122 3.283248 4.479776 9.075108 1.107829 2.189989 2.151912 2.864277 2.709037 4.271251 3.251699 6.452827 7.381592 6.317073 8.121730 7.167406 7.997450 1.787984 0.000000 5.287380 5.621405 6.647375 7.148499 6.400631 3.020026 4.161898 6.288665 2.176702 1.107914 2.808460 2.180840 3.977924 2.819762 5.257938 4.835633 5.531207 4.433820 5.820790 4.789116 5.458404 2.492589 3.091678 0.000000 6.668326 6.725949 8.076939 8.770708 7.795515 4.156202 5.455101 7.861008 2.174491 1.108883 3.502122 2.175679 4.479662 2.762444 5.518720 6.451086 7.261325 5.937896 7.573589 6.315136 7.115836 2.447994 2.517384 1.779673 0.000000 6.067941 6.811930 7.009870 8.269371 8.123513 3.645791 4.342657 7.719895 2.889005 2.184488 2.864985 1.108301 2.965909 2.176069 4.456602 5.969268 6.311619 6.112460 6.762665 6.575722 6.863147 3.886438 3.248667 2.515606 3.093537 0.000000 7.257642 7.701026 8.326957 9.740426 9.303113 4.577889 5.538053 9.079321 2.829526 2.181829 3.475585 1.109945 3.514594 2.181732 4.655311 7.320764 7.860302 7.271160 8.325456 7.770457 8.260112 3.814800 2.626661 3.095646 2.550100 1.779304 0.000000 4.505657 5.386011 4.980642 8.995115 9.163789 2.715060 2.582065 8.485641 3.486439 4.147608 2.170119 3.940121 1.108263 5.278642 2.196674 5.300278 5.693918 5.987855 6.704807 6.955092 7.243934 4.296302 3.736805 4.373848 5.184950 3.110403 4.091202 0.000000 5.764245 6.326315 6.526945 9.880679 9.756682 3.340910 3.865647 9.267107 2.717957 3.323778 2.154106 2.929362 1.103861 4.388726 2.179969 6.423194 6.977587 6.794262 7.839971 7.676238 8.130579 3.732614 2.520732 3.974055 4.174905 2.464180 2.668032 1.777160 0.000000 7.338937 8.001067 8.443153 7.409327 7.003031 5.212031 6.031314 6.875395 4.308674 2.827519 4.799462 2.197245 5.380656 1.106147 6.856101 6.603714 6.822992 6.349050 6.759241 6.278854 6.475485 4.939005 4.837857 2.630342 3.107595 2.541617 3.107813 5.515739 4.946770 0.000000 8.360561 9.076717 9.335157 8.968768 8.744192 6.011401 6.769741 8.533104 4.811548 3.531210 5.268121 2.203225 5.389781 1.105245 6.782736 7.906685 8.091039 7.829338 8.174376 7.913800 8.071243 5.673080 4.980902 3.828782 3.787066 2.521015 2.531343 5.542513 4.645804 1.786554 0.000000 8.360304 8.782171 9.575105 9.029314 8.351262 5.911427 6.951073 8.381694 4.277073 2.832633 5.195260 2.198862 5.707221 1.106330 6.992911 7.857468 8.286273 7.482512 8.331866 7.531639 7.950589 4.892364 4.450223 3.198355 2.573506 3.104280 2.545860 6.128052 5.054829 1.785530 1.787002 0.000000 5.736559 5.752554 6.497924 11.223826 10.872003 3.749846 4.259639 10.451206 3.286308 4.654397 2.817327 4.943510 2.206485 6.480835 1.104528 6.948038 7.819320 7.265383 8.908115 8.425632 9.148586 3.740089 2.777678 5.320040 5.248451 4.765174 4.576903 3.116958 2.533710 7.028554 6.930010 6.908234 0.000000 4.461809 4.676165 4.934924 10.473922 10.359357 3.207276 3.144467 9.782743 3.951001 5.291642 2.836610 5.628828 2.223281 7.144238 1.105723 5.930192 6.711009 6.520651 7.943710 7.783164 8.385090 4.298724 3.916681 5.643326 6.096930 5.160123 5.553654 2.584066 3.115784 7.471224 7.594806 7.755656 1.780658 0.000000 5.959644 6.373840 6.317907 11.390937 11.393668 4.315810 4.327729 10.792037 4.427641 5.544142 3.505393 5.427369 2.200561 6.904803 1.104324 7.231957 7.835829 7.847359 8.982543 8.991912 9.476535 5.096547 4.078626 6.114274 6.332935 4.922752 5.082178 2.525872 2.516584 7.425584 7.125146 7.536836 1.787677 1.786888 0.000000 2.420284 3.341130 2.816975 8.279080 8.421816 2.095381 1.045662 7.690485 4.148397 5.090770 2.676215 5.489298 2.707562 6.788448 2.993778 3.772058 4.368376 4.661635 5.651125 5.880171 6.264706 4.427439 4.704228 4.961576 6.079596 4.790083 5.869739 2.333655 3.780139 6.758390 7.288742 7.570806 3.831647 2.410517 3.639204 0.000000 2.928221 4.395656 2.670627 4.863599 5.792729 4.553673 3.591179 4.684410 6.775529 6.928919 5.665357 7.306534 6.190954 7.948476 7.027588 2.173749 1.094294 3.461761 2.192718 3.947945 3.433873 6.875077 7.731662 6.150826 7.868018 6.549760 8.163016 5.522390 6.996095 7.335103 8.431424 8.814824 7.830873 6.560542 7.612855 4.151473 0.000000 2.926845 2.628025 4.411274 5.793791 4.863934 3.422613 3.790022 4.685273 4.825258 5.123427 4.564225 6.331496 5.926306 7.053167 6.614554 2.171851 3.460564 1.093754 3.948618 2.194465 3.434798 4.240159 5.852087 4.323082 5.597572 6.208479 7.142341 6.039345 6.670661 6.547103 7.985866 7.450464 6.831957 6.213401 7.631247 4.673842 4.342473 0.000000 5.019239 6.197607 5.144697 2.421287 3.969920 6.126614 5.582988 2.689612 7.918302 7.596070 7.157392 7.924144 7.887856 8.095936 8.997092 3.419105 2.192265 3.947700 1.092722 3.458596 2.171970 7.982439 8.970178 6.608118 8.375428 7.310066 8.949962 7.290002 8.485012 7.213902 8.562680 8.879851 9.709498 8.704387 9.636137 6.366039 2.561555 5.040974 0.000000 5.019897 5.101912 6.229452 3.967838 2.418433 5.339942 5.712774 2.687473 6.330320 5.993602 6.321351 7.032712 7.680989 7.215536 8.678283 3.418474 3.946410 2.192579 3.458309 1.092711 2.170835 5.868780 7.411555 4.950444 6.289836 7.003089 8.027756 7.687590 8.217344 6.407132 8.120477 7.524262 8.923833 8.446366 9.650290 6.718397 5.040280 2.564353 4.338356 0.000000 C13H19N3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:14,15,12,13,10,9,19,20,17,18,11,21,16,6,7,8,4,5,2,3,1/E:(7,8)(9,10)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:40SO1O1O1O1N2NNCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s6s9;s10;s11;s12;s13;s1;s16;s16;s17;s18;s8s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3015050 0.1597614 0.1170998 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 11917 LenP2D= 36424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.35D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1367.51056062048 -1367.58432853800 -0.073767917515 -1353.44394439375 14.140384144249 -1367.59793711108 -14.153992717334 -1366.17846918593 1.419467925158 -1368.31832691289 -2.139857726961 -1368.28633520430 0.031991708582 -1368.28514250015 0.001192704159 -1368.39990262530 -0.114760125156 -1368.40078549987 -0.000882874568 -1368.40090631701 -0.000120817138 -1368.40178924993 -0.000882932922 -1368.40191562670 -0.000126376767 -1368.40201729100 -0.000101664307 -1368.40213640015 -0.000119109148 -1368.40217707802 -0.000040677868 -1368.40218135425 -0.000004276226 -1368.40234586657 -0.000164512324 -1368.40234571259 0.000000153980 -1368.40234598494 -0.000000272348 -1368.40234613323 -0.000000148290 -1368.40234630188 -0.000000168648 -1368.40234630818 -0.000000006302 -1368.40234631042 -0.000000002239 -1368.40234631050 -0.000000000088 -1368.40234631061 -0.000000000109 -1368.40234631061 0.000000000008 -1368.40234631 27 1.362810916288e+03 -6.822355173356e+03 2.284581048418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588884. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.92D+02 1.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 6.63D+02 5.04D+00. 120 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.55D+00 2.04D-01. 120 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.49D-03 4.33D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.93D-07 4.11D-05. 14 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.48D-11 4.84D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.83D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.558 -17.905 216.090 9.637 14.958 178.637 417.862 -14.067 412.480 44.267 62.013 482.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3550.300S Fri Jan 5 22:22:34 2018 -88.30866 -18.81746 -18.81741 -18.78421 -18.78282 -14.22795 -14.07782 -14.05066 -10.00001 -9.98798 -9.96594 -9.96329 -9.96254 -9.96242 -9.96207 -9.92696 -9.91411 -9.91404 -9.90564 -9.90240 -9.88964 -7.90041 -5.92035 -5.91850 -5.91741 -1.12715 -0.99124 -0.97220 -0.93869 -0.89715 -0.84506 -0.78668 -0.77114 -0.73406 -0.72604 -0.71386 -0.68943 -0.66886 -0.62421 -0.60668 -0.60464 -0.58453 -0.55796 -0.54568 -0.52857 -0.51888 -0.48767 -0.48533 -0.47700 -0.46480 -0.45572 -0.44526 -0.44317 -0.43354 -0.42954 -0.41873 -0.41101 -0.40365 -0.39766 -0.38720 -0.38192 -0.37788 -0.36801 -0.35840 -0.35415 -0.34705 -0.33787 -0.32663 -0.32026 -0.30652 -0.29280 -0.29144 -0.28798 -0.28708 -0.27814 -0.27715 -0.27284 -0.26546 -0.25950 -0.25614 -0.25406 -0.24246 -0.21848 -0.15755 -0.11823 -0.08809 -0.08659 -0.05953 -0.03904 -0.01752 0.00430 0.03746 0.04051 0.05866 0.07260 0.07575 0.08880 0.09041 0.09780 0.10562 0.11786 0.12129 0.12207 0.12302 0.12944 0.13816 0.13982 0.14212 0.14813 0.15146 0.15567 0.16150 0.17040 0.17246 0.17577 0.17917 0.18995 0.19278 0.19658 0.19778 0.20889 0.21119 0.21529 0.22915 0.23840 0.24099 0.25834 0.26395 0.27810 0.28194 0.28589 0.28891 0.29275 0.29707 0.30716 0.30865 0.31301 0.32028 0.32503 0.32907 0.33773 0.34914 0.35438 0.36026 0.36287 0.36814 0.37337 0.37579 0.38363 0.39187 0.39870 0.40550 0.41996 0.42392 0.43654 0.44710 0.45463 0.45594 0.47136 0.47900 0.48729 0.49451 0.50734 0.51266 0.52227 0.52456 0.53826 0.54924 0.56500 0.57313 0.58522 0.59964 0.60983 0.61572 0.62661 0.63731 0.65558 0.66706 0.67789 0.68727 0.71195 0.72328 0.72694 0.73839 0.75036 0.76182 0.79296 0.81182 0.81912 0.83202 0.84851 0.85428 0.86997 0.87596 0.88667 0.90749 0.91519 0.93188 0.96125 0.97574 0.98224 0.99460 1.00540 1.01431 1.02041 1.03240 1.04215 1.05373 1.06510 1.08180 1.09169 1.10846 1.12339 1.12664 1.15222 1.16544 1.18705 1.20918 1.21592 1.23540 1.31086 1.32281 1.33924 1.36309 1.38729 1.41871 1.43736 1.49548 1.53195 1.54905 1.72959 5.05755 5.06861 5.12127 7.38653 22.22201 22.42154 22.48737 22.51520 22.52694 22.57916 22.58054 22.61878 22.62888 22.64999 22.66232 22.66617 22.72615 31.32441 31.38829 31.49897 41.41753 41.42861 41.43281 41.53845 191.62709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.964807 -0.504901 -0.528088 -0.195947 -0.196075 0.007568 -0.497990 0.027179 -0.490571 -0.354352 0.190039 -0.341809 -0.533739 -0.691635 -0.666231 -0.055251 -0.203348 -0.189379 -0.330706 -0.336227 0.394648 0.234801 0.197728 0.213500 0.204122 0.206588 0.187879 0.232832 0.245644 0.213446 0.217983 0.209429 0.230016 0.212831 0.233812 0.306278 0.292897 0.297443 0.297502 0.297275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N C C C C C C C C C C C C C 0.964807 -0.504901 -0.528088 -0.195947 -0.196075 0.007568 -0.191712 0.027179 -0.058042 0.063271 0.190039 0.052658 -0.055263 -0.050777 0.010428 -0.055251 0.089549 0.108064 -0.033204 -0.038951 0.394648 0.00000 2.33401191e+00 8.69122077e-01 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